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Chemical ID: 5920817
Chemical ID:
5920817
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-cyclohexyl-acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C4CCCCC4)C(=O)C
InChi [?]:
InChI=1/C24H30N2O4S/c1-17-10-11-31-23(17)14-25(13-19-8-9-21-22(12-19)30-16-29-21)24(28)15-26(18(2)27)20-6-4-3-5-7-20/h8-12,20H,3-7,13-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,26,25,27,24,28,11,12,3,4,15,9,7,21,17,2,29,10,23,13,14,6,19,8,22,30,20,18,16,5/E:(4,5)(6,7)/rA:31nCCCCSCCNCCCCCCCOCOCOCNCCCCCCCOC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s25;s26;s23s27;s22;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N2O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.729 |
Area: | 643.555 |
Solvation: | -5.35992 |
Coulombic: | -48.6811 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.572 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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